About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158523731) has the molecular formula C163H147BrF22N21O10+
and a molecular weight of 3057.97 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158523731) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(Br)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccnc1C(C)C.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=[NH+]c3ccc(CN)cc32)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CCC(=O)OC(C)(C)C)cc23)cc1.Cn1ccc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2c1=O.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is MCTBHVCWQOSUMX-VKLLHVOASA-O. The full InChI is InChI=1S/C37H37F2N3O3.C34H26F8N4O2.C32H29F2N5O2.C31H32F3N5O2.C29H22BrF7N4O/c1-23-7-11-26(12-8-23)30-6-5-15-40-36(30)33(19-25-16-28(38)21-29(39)17-25)42-34(43)20-27-22-41-32-13-9-24(18-31(27)32)10-14-35(44)45-37(2,3)4;1-45-10-6-19-4-5-20(15-26(19)32(45)48)25-3-2-9-43-28(25)21(11-18-12-22(35)16-23(36)13-18)14-24(47)17-46-30-27(29(44-46)31(37)38)33(39,40)7-8-34(30,41)42;1-36-32(41)22-5-2-4-21(14-22)26-6-3-9-37-31(26)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-8-7-19(17-35)12-27(23)28;1-5-27(39-12-11-37-29(39)18(2)3)31(41)38-26(15-19-13-21(32)17-22(33)14-19)28-23(7-6-10-36-28)20-8-9-25(34)24(16-20)30(40)35-4;1-14(38)22-11-16(4-5-23(22)33)21-3-2-6-39-25(21)17(7-15-8-18(31)12-19(32)9-15)10-20(42)13-41-27(29(36)37)24(30)26(40-41)28(34)35/h5-9,11-13,15-18,21-22,33,41H,10,14,19-20H2,1-4H3,(H,42,43);2-6,9-10,12-13,15-16,21,31H,7-8,11,14,17H2,1H3;2-12,14,16,18,23,29H,13,15,17,35H2,1H3,(H,36,41)(H,39,40);6-14,16-18,26-27H,5,15H2,1-4H3,(H,35,40)(H,38,41);2-6,8-9,11-12,17,28-29H,1,7,10,13,38H2/p+1/t33-;21-;23?,29-;26-,27?;17-/m01001/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 3057.97 g/mol, XLogP of 32.74, 49 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-1-ium-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methylisoquinolin-1-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(2-propan-2-ylimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158523731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).